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add hmo.qp to import_integrals

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This commit is contained in:
Anthony Scemama 2021-03-08 12:54:34 +01:00
parent 8371b5318f
commit 0f890c872d
3 changed files with 97 additions and 64 deletions
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149
devel/import_integrals/import_integrals_mo.irp.f
View File

@ -25,6 +25,8 @@ subroutine run
!
! Vmo.qp : electron-nucleus potential
!
! hmo.qp : core hamiltonian. If hmo exists, the other 1-e files are not read
!
! Wmo.qp : electron repulsion integrals
!
END_DOC
@ -53,68 +55,95 @@ subroutine run
call ezfio_set_nuclei_io_nuclear_repulsion('Read')
endif
A = 0.d0
i = 1
j = 1
iunit = getunitandopen('Tmo.qp','r')
do
read (iunit,*,end=10) i,j, integral
if (i<0 .or. i>mo_num) then
print *, i
stop 'i out of bounds in Tmo.qp'
endif
if (j<0 .or. j>mo_num) then
print *, j
stop 'j out of bounds in Tmo.qp'
endif
A(i,j) = integral
enddo
10 continue
close(iunit)
call ezfio_set_mo_one_e_ints_mo_integrals_kinetic(A)
call ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic('Read')
logical :: exists
inquire(file='hmo.qp',exist=exists)
if (exists) then
A = 0.d0
i = 1
j = 1
iunit = getunitandopen('hmo.qp','r')
do while(.true.)
read (iunit,*,end=23) i,j, integral
if (i<0 .or. i>mo_num) then
print *, i
stop 'i out of bounds in hmo.qp'
endif
if (j<0 .or. j>mo_num) then
print *, j
stop 'j out of bounds in hmo.qp'
endif
A(i,j) = integral
enddo
23 continue
close(iunit)
call ezfio_set_mo_one_e_ints_mo_one_e_integrals(A)
call ezfio_set_mo_one_e_ints_io_mo_one_e_integrals('Read')
A = 0.d0
i = 1
j = 1
iunit = getunitandopen('Pmo.qp','r')
do
read (iunit,*,end=14) i,j, integral
if (i<0 .or. i>mo_num) then
print *, i
stop 'i out of bounds in Pmo.qp'
endif
if (j<0 .or. j>mo_num) then
print *, j
stop 'j out of bounds in Pmo.qp'
endif
A(i,j) = integral
enddo
14 continue
close(iunit)
call ezfio_set_mo_one_e_ints_mo_integrals_pseudo(A)
call ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo('Read')
else
A = 0.d0
i = 1
j = 1
iunit = getunitandopen('Tmo.qp','r')
do
read (iunit,*,end=10) i,j, integral
if (i<0 .or. i>mo_num) then
print *, i
stop 'i out of bounds in Tmo.qp'
endif
if (j<0 .or. j>mo_num) then
print *, j
stop 'j out of bounds in Tmo.qp'
endif
A(i,j) = integral
enddo
10 continue
close(iunit)
call ezfio_set_mo_one_e_ints_mo_integrals_kinetic(A)
call ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic('Read')
A = 0.d0
i = 1
j = 1
iunit = getunitandopen('Vmo.qp','r')
do
read (iunit,*,end=12) i,j, integral
if (i<0 .or. i>mo_num) then
print *, i
stop 'i out of bounds in Vmo.qp'
endif
if (j<0 .or. j>mo_num) then
print *, j
stop 'j out of bounds in Vmo.qp'
endif
A(i,j) = integral
enddo
12 continue
close(iunit)
call ezfio_set_mo_one_e_ints_mo_integrals_n_e(A)
call ezfio_set_mo_one_e_ints_io_mo_integrals_n_e('Read')
A = 0.d0
i = 1
j = 1
iunit = getunitandopen('Pmo.qp','r')
do
read (iunit,*,end=14) i,j, integral
if (i<0 .or. i>mo_num) then
print *, i
stop 'i out of bounds in Pmo.qp'
endif
if (j<0 .or. j>mo_num) then
print *, j
stop 'j out of bounds in Pmo.qp'
endif
A(i,j) = integral
enddo
14 continue
close(iunit)
call ezfio_set_mo_one_e_ints_mo_integrals_pseudo(A)
call ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo('Read')
A = 0.d0
i = 1
j = 1
iunit = getunitandopen('Vmo.qp','r')
do
read (iunit,*,end=12) i,j, integral
if (i<0 .or. i>mo_num) then
print *, i
stop 'i out of bounds in Vmo.qp'
endif
if (j<0 .or. j>mo_num) then
print *, j
stop 'j out of bounds in Vmo.qp'
endif
A(i,j) = integral
enddo
12 continue
close(iunit)
call ezfio_set_mo_one_e_ints_mo_integrals_n_e(A)
call ezfio_set_mo_one_e_ints_io_mo_integrals_n_e('Read')
endif
iunit = getunitandopen('Wmo.qp','r')
n_integrals=0

4
devel/svdwf/svdwf.irp.f
View File

@ -53,6 +53,10 @@ subroutine run
print *, 'threshold: ', 2.858 * D(k/2)
print *, 'Entropy : ', entropy
call ezfio_set_spindeterminants_psi_svd_alpha(U)
call ezfio_set_spindeterminants_psi_svd_beta (Vt)
call ezfio_set_spindeterminants_psi_svd_coefs(D)
! do i=1,n_det_alpha_unique
! print '(I6,4(X,F12.8))', i, U(i,1:4)
! enddo

8
stable/utilities/truncate_wf.irp.f
View File

@ -55,16 +55,16 @@ subroutine routine_s2
integer :: i,j,k
double precision :: accu(N_states)
print *, 'Weights of the SOP'
print *, 'Weights of the CFG'
do i=1,N_det
print *, i, real(weight_occ_pattern(det_to_occ_pattern(i),:)), real(sum(weight_occ_pattern(det_to_occ_pattern(i),:)))
print *, i, real(weight_configuration(det_to_configuration(i),:)), real(sum(weight_configuration(det_to_configuration(i),:)))
enddo
print*, 'Min weight of the occupation pattern ?'
read(5,*) wmin
ndet_max = 0
do i=1,N_det
if (maxval(weight_occ_pattern( det_to_occ_pattern(i),:)) < wmin) cycle
if (maxval(weight_configuration( det_to_configuration(i),:)) < wmin) cycle
ndet_max = ndet_max+1
enddo
@ -73,7 +73,7 @@ subroutine routine_s2
accu = 0.d0
k=0
do i = 1, N_det
if (maxval(weight_occ_pattern( det_to_occ_pattern(i),:)) < wmin) cycle
if (maxval(weight_configuration( det_to_configuration(i),:)) < wmin) cycle
k = k+1
do j = 1, N_int
psi_det_tmp(j,1,k) = psi_det(j,1,i)